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	hartrees
Energy at 0K	-9991.419253
Energy at 298.15K
HF Energy	-9991.419253
Nuclear repulsion energy	886.692997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	1289	1138	136.72	2.01	0.43	0.60
2	A	812	717	215.29	4.73	0.44	0.61
3	A	779	687	238.10	7.30	0.74	0.85
4	A	454	401	9.24	7.92	0.02	0.03
5	A	340	300	0.65	3.54	0.72	0.84
6	A	294	260	0.93	3.95	0.72	0.84
7	A	242	214	0.90	7.26	0.27	0.42
8	A	172	152	0.93	4.13	0.68	0.81
9	A	140	124	0.16	4.11	0.67	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.444	0.430	0.398
F2	0.556	0.681	1.733
Cl3	0.743	2.072	-0.493
Br4	1.826	-0.841	-0.157
I5	-1.589	-0.273	-0.078

	C1	F2	Cl3	Br4	I5
C1		1.3630	1.8917	1.9581	2.2028
F2	1.3630		2.6319	2.7385	2.9642
Cl3	1.8917	2.6319		3.1257	3.3334
Br4	1.9581	2.7385	3.1257		3.4626
I5	2.2028	2.9642	3.3334	3.4626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	106.806	F2	C1	Br4	109.795
F2	C1	I5	110.227	Cl3	C1	Br4	108.554
Cl3	C1	I5	108.762	Br4	C1	I5	112.513

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: B1B95/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.039
2	F	-0.022
3	Cl	-0.149
4	Br	0.056
5	I	0.076

	x	y	z	Total
	-0.021	-1.108	1.046	1.524
CHELPG
AIM
ESP

	x	y	z
x	6.669	0.312	0.038
y	0.312	4.485	-0.181
z	0.038	-0.181	2.051

<r²>	444.620
(<r²>)^1/2	21.086